Structure of PDB 4e4x Chain B Binding Site BS01

Receptor Information
>4e4x Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQA
FKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETK
FEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGL
ATVKSRWSGSHQFEQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLY
ELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECL
KKKRDERPLFPQILASIELLARSL
Ligand information
Ligand IDT1Q
InChIInChI=1S/C20H23F2N5O4S/c1-3-9-32(30,31)26-15-6-5-14(21)16(17(15)22)13-10-12-11-24-20(23-7-4-8-28)25-18(12)27(2)19(13)29/h5-6,10-11,26,28H,3-4,7-9H2,1-2H3,(H,23,24,25)
InChIKeyHCWAUGCXCGOSNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C2=Cc3cnc(NCCCO)nc3N(C)C2=O
OpenEye OEToolkits 1.7.6CCCS(=O)(=O)Nc1ccc(c(c1F)C2=Cc3cnc(nc3N(C2=O)C)NCCCO)F
ACDLabs 12.01O=S(=O)(Nc3ccc(F)c(C2=Cc1c(nc(nc1)NCCCO)N(C2=O)C)c3F)CCC
FormulaC20 H23 F2 N5 O4 S
NameN-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide
ChEMBLCHEMBL2023498
DrugBank
ZINCZINC000084616404
PDB chain4e4x Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e4x The discovery of potent and selective pyridopyrimidin-7-one based inhibitors of B-Raf(V600E) kinase.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		V471 A481 K483 L514 T529 C532 S536 F583 D594 F595 G596
Binding residue
(residue number reindexed from 1)		V24 A34 K36 L67 T82 C85 S89 F136 D147 F148 G149
Annotation score1
Binding affinityBindingDB: IC50=41nM
Enzymatic activity
Catalytic site (original residue number in PDB) D576 K578 N580 N581 D594 S616
Catalytic site (residue number reindexed from 1) D129 K131 N133 N134 D147 S169
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4e4x, PDBe:4e4x, PDBj:4e4x
PDBsum4e4x
PubMed22534450
UniProtP15056|BRAF_HUMAN Serine/threonine-protein kinase B-raf (Gene Name=BRAF)

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